ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate

C23H22FN3O4 — CID 50828615

IUPACethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)CC1
InChIInChI=1S/C23H22FN3O4/c1-2-30-23(29)18-11-13-27(14-12-18)22(28)17-5-3-16(4-6-17)21-25-20(26-31-21)15-7-9-19(24)10-8-15/h3-10,18H,2,11-14H2,1H3
InChIKeyTWDDKZKCTIAMNV-UHFFFAOYSA-N
MW423.44 g/mol
LogP3.96
Rot. Bonds5

About ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate

ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate (PubChem CID 50828615) has the molecular formula C23H22FN3O4 and a molecular weight of 423.44 g/mol. Its IUPAC name is ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
PubChem CID50828615
Molecular FormulaC23H22FN3O4
Molecular Weight423.44 g/mol
Exact Mass423.16
IUPAC Nameethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)CC1
InChIInChI=1S/C23H22FN3O4/c1-2-30-23(29)18-11-13-27(14-12-18)22(28)17-5-3-16(4-6-17)21-25-20(26-31-21)15-7-9-19(24)10-8-15/h3-10,18H,2,11-14H2,1H3
InChIKeyTWDDKZKCTIAMNV-UHFFFAOYSA-N
XLogP3.96
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.44
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-(4-methylpiperidin-1-yl)methanone
CID 50828722
[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]-piperidin-1-ylmethanone
CID 50828633
(4-ethylpiperazin-1-yl)-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]phenyl]methanone
CID 50828587
ethyl 1-[1-(4-fluorobenzoyl)piperidine-4-carbonyl]piperidine-3-carboxylate
CID 55345207
butyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 91711955
ethyl 1-[1-[4-(5-phenyl-1,2,4-oxadiazol-3-yl)phenyl]piperidin-4-yl]piperidine-4-carboxylate
CID 174358770
(3-phenyl-1,2-oxazol-5-yl)methyl 1-(4-fluorobenzoyl)piperidine-4-carboxylate
CID 25476456
ethyl 1-[4-ethoxy-2-(4-fluorophenyl)quinoline-6-carbonyl]piperidine-4-carboxylate
CID 46319079
ethyl 1-[6-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]pyridazin-3-yl]piperidine-3-carboxylate
CID 53054444
[4-(4-fluorophenyl)piperazin-1-yl]-[4-(3-phenyl-1,2,4-oxadiazol-5-yl)phenyl]methanone
CID 50828762
ethyl 1-(4-fluoro-2-methylbenzoyl)piperidine-4-carboxylate
CID 110209267
ethyl 1-[2-[(4-fluorobenzoyl)amino]acetyl]piperidine-4-carboxylate
CID 27555474

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate (CID 50828615) is ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2ccc(-c3nc(-c4ccc(F)cc4)no3)cc2)CC1.
What is the InChIKey of ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate?
The InChIKey is TWDDKZKCTIAMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN3O4/c1-2-30-23(29)18-11-13-27(14-12-18)22(28)17-5-3-16(4-6-17)21-25-20(26-31-21)15-7-9-19(24)10-8-15/h3-10,18H,2,11-14H2,1H3.
What are the key properties of ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate?
ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate has a molecular weight of 423.44 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]benzoyl]piperidine-4-carboxylate is sourced from PubChem (CID 50828615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).